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3-Bromo-2(1H)-Pyridinone
CAS: 13466-43-8 | C5H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13466-43-8
Molecular Formula:
C5H4BrNO
Molecular Mass:
174.00 g/mol
Names and Synonyms:
3-Bromo-2(1H)-Pyridinone
2(1H)-Pyridinone, 3-bromo-
2(1H)-Pyridone, 3-bromo-
3-Bromo-2(1H)-pyridinone
3-Bromo-2(1H)-pyridone
3-Bromo-2-pyridone
3-Bromo-2-hydroxypyridine
3-Bromo-2-pyridinone
3-Bromopyridin-2-ol
3-Bromo-2-oxo-1,2-dihydropyridine
3-Bromo-1,2-dihydropyridin-2-one
3-Bromo-1H-pyridin-2-one
Identifiers:
SMILES:
Oc1ncccc1Br
InChI:
InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.00 g/mol | CAS Common Chemistry |
| 173.99699999999999 g/mol | RDKit | |
| 172.947625848 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YDUGVOUXNSWQSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.5496999999999999 | RDKit |
| Molar Refractivity | 33.6018 | RDKit |
